GENERAL INFO

Title: re-bpy-3co-SOO-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108053
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N2O5ReS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1463.54922912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.6426 -10.6720 6.9389 29.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2028 -160.7737 -189.3297 54.6862 -23.6101 9.9835

JOB |

Energies

Energy Value Units
SCF Done: -1463.54922912 Eh
Zero-point correction 0.192956 Eh
Thermal correction to Energy 0.213392 Eh
Thermal correction to Enthalpy 0.214336 Eh
Thermal correction to Gibbs Free Energy 0.142740 Eh
Sum of electronic and zero-point Energies -1463.356273 Eh
Sum of electronic and thermal Energies -1463.335837 Eh
Sum of electronic and thermal Enthalpies -1463.334893 Eh
Sum of electronic and thermal Free Energies -1463.406490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.6426 -10.6720 6.9389 29.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2029 -160.7737 -189.3297 54.6862 -23.6100 9.9834

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